N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamide

• ChemBase编号: 500651
• 分子式: C25H37N5O2
• 平均质量: 439.59358
• 单一同位素质量: 439.29472545
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=O)N(CC1CCN(C2CCN(CC2)C)CC1)CC
• Canonical SMILES: CCN(C(=O)CCn1cnc2c(c1=O)cccc2)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C25H37N5O2/c1-3-28(18-20-8-15-29(16-9-20)21-10-13-27(2)14-11-21)24(31)12-17-30-19-26-23-7-5-4-6-22(23)25(30)32/h4-7,19-21H,3,8-18H2,1-2H3
• InChIKey: XHRNIUWFZAXSOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamide
• IUPAC传统名: N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-3-(4-oxoquinazolin-3-yl)propanamide
• 别名: N-ethyl-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-3-(4-oxo-3(4H)-quinazolinyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.9123266
• LogD (pH = 7.4): -1.5835123
• Log P: 1.1748444
• 摩尔折射率: 130.6645 cm^3
• 极化性: 49.0907 Å^3
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.14
• LOG S: -1.42
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6